CHED 1052 |
| Molecular structures, relative energies, vibrational spectra and bond dissociation energies of the seven-coordinate, 18-valence-electron vanadium carbonyl complex, V(CO)7+, are predicted theoretically. A C3v symmetry capped octahedral structure is found to be the global minimum and its predicted CO vibrational frequencies range from 2023 to 2122 cm-1, generally consistent with experiment for known cationic carbonyl complexes. The lowest energy structure of V(CO)6+ is also determined, a triplet D3d structure. The resulting bond dissociation energy, De, for CO ligand loss is predicted to be 11 kcal mol-1 with B3LYP , in good agreement with experiment, or 30 kcal mol-1 with BP86. |
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Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster
Division of Chemical Education |